10173796 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 9 9 9 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 22 25 25 25 26 27 28 28 29 30 30 31 32 32 33 23 23 23 12 13 16 14 15 17 21 24 48 24 26 10 11 27 24 31 29 33 14 34 35 15 36 37 38 39 40 41 18 19 42 43 44 20 23 22 45 21 46 22 47 26 27 29 28 30 31 49 50 32 51 52 33 53 54 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 -0.4874 -1.9989 -2.5836 -3.8689 -6.4478 1.0951 2.5996 3.8174 3.3908 4.9593 3.3329 -5.0494 -4.1308 -6.1351 -5.2452 -2.6297 -7.5233 -1.5173 -2.4607 -0.2893 -0.1471 -1.2328 -1.6424 2.4245 4.0894 3.8847 3.26 4.9619 5.1153 2.0605 4.6518 1.5157 2.2309 -4.7814 -5.4362 -4.4183 -3.2302 -7.0312 -5.8049 -4.8864 -5.4757 -7.2531 -8.4318 -7.7812 -3.2926 0.5283 -1.1341 1.0364 5.9926 5.9755 1.5826 5.4321 0.6035 1.7552 1.1015 1.7646 0.6582 -0.4579 0.7458 -3.1131 -1.3225 2.6738 -3.5946 2.5451 3.9079 -1.1343 0.5113 -0.116 1.4768 -1.108 1.6779 -0.5777 -2.3276 -1.2393 -2.4451 -2.9893 0.7124 -2.6553 0.4968 -0.9188 1.455 -1.7811 1.2234 1.4606 -3.1212 2.6317 3.859 -1.6936 -1.8539 -0.0282 1.0885 -0.6659 0.4853 2.1285 2.1184 2.3419 1.132 2.2963 -2.7673 -0.8228 -3.9269 -4.105 -1.4537 0.8537 0.5384 -3.8742 2.717 4.805 1.8587 0.4517 2.2301 -0.1951 -0.4385 -0.1878 -0.0029 -0.0093 -0.1382 0.7 -0.3242 0.3509 -1.2667 0.7079 -0.8566 -0.185 -0.1015 0.5011 -0.8715 0.5006 -0.186 -0.8721 1.2444 -0.1057 0.1843 0.0737 -0.3409 0.0512 0.8119 -1.0845 -0.0574 -1.4359 -1.0068 1.2557 -0.3818 -2.1785 -1.5061 1.0203 1.566 -0.0485 -1.7157 0.7278 0.1757 -0.9684 -1.4177 1.0789 -1.4129 -0.3982 0.1077 1.3524 -1.3917 -0.0849 -2.0104 -1.313 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009B3D6400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 101.4548 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.077 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17906451031344761246 10673678 19 18342177748561490159 10675989 125 18411418440273858056 11370993 70 18266454506957362404 11456790 92 17824547374533877331 12166972 35 18341894039379060587 12422481 6 17968100833028572853 12788726 201 17203338801304026457 12925494 130 18336543919246958051 13533116 47 18272087180155896200 13583140 156 18040726831106609907 1361 2 18409164389885999881 13617811 41 18271794753588114073 14117953 113 18412260606562018438 14394314 77 18272372001260894721 14556957 393 17346032252669464777 14790565 3 18201162044967211051 15003188 8 18338223964735417248 15419008 47 17750237997761952191 15420108 30 17335912183683912840 15483637 11 17832138329634860740 15840311 113 18408888400510967381 16120349 18 18410008794470254869 16760501 71 18408886252489463367 18335252 114 18263915562994681309 20511986 3 17988352788575476388 20715895 44 18411697694883507157 21033648 29 17676211272824848531 21298829 104 18411978096129449996 2132832 1 18128535972698986688 21792965 270 18188223039894044145 23559900 14 18272927220130589178 244849 19 17677071091471404779 397830 11 18041856103242924211 404807 14 17691974760837552711 4144715 1 18187375324527723235 474 4 18336829805281727930 513532 50 18272661142901285582 5265222 85 17831030383034200476 99344 41 18410851079752409637 9981440 41 17905605854762860170 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 617.46 14.55 4.69 1.18 17.72 0.59 -0.25 4.78 -0.6 -6.56 1.27 0.57 0.5 -0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1360.029 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 333 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 142 93 143 16 187 19 178 130 124 172 190 113 152 148 101 66 115 99 158 140 86 67 90 85 214 30 68 28 180 196 175 122 165 81 127 92 156 100 199 155 153 154 215 8 146 161 96 200 108 20 134 56 3 192 203 123 38 147 18 112 160 82 4 139 103 213 166 145 80 129 36 221 216 95 219 169 131 179 23 207 212 91 64 26 170 159 176 183 119 137 128 58 209 163 89 83 48 27 211 59 125 177 87 171 197 164 116 75 126 109 135 220 202 217 204 33 151 74 167 65 201 39 191 84 186 35 106 107 102 71 110 114 52 120 189 188 117 45 53 141 17 118 210 14 69 29 208 173 47 2 194 25 50 181 105 185 206 54 111 223 32 136 144 198 7 193 157 138 182 9 34 104 41 13 184 149 40 37 205 133 22 11 97 55 62 43 44 70 57 61 76 168 5 15 162 42 121 31 98 21 73 10 222 132 63 6 60 72 88 51 150 218 195 94 46 49 24 12 79 174 77 78 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.34 10 -0.71 11 -0.65 12 0.37 13 0.37 14 0.27 15 0.27 16 0.1 17 0.27 18 -0.14 19 -0.15 2 -0.34 20 -0.15 21 0.1 22 -0.15 23 1.16 24 0.72 25 -0.05 26 0.36 27 -0.2 28 -0.15 29 0.14 3 -0.34 30 -0.11 31 0.16 32 -0.14 33 0.38 4 -0.84 45 0.15 46 0.15 47 0.15 48 0.4 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.15 54 0.06 6 -0.6 7 -0.62 8 0.77 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 10 acceptor 1 11 acceptor 1 4 cation 1 5 cation 1 6 donor 1 7 acceptor 4 6 7 9 24 cation 5 8 10 25 27 29 rings 6 16 18 19 20 21 22 rings 6 4 5 12 13 14 15 rings 6 7 9 24 26 28 31 rings 6 8 11 27 30 32 33 rings 33 0 0 0 0 0 0 0 1 3